ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate

C17H15NO4Se — CID 6477132

IUPACethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)[Se]c1ccccc1
InChIInChI=1S/C17H15NO4Se/c1-2-22-17(19)16(23-15-9-4-3-5-10-15)12-13-7-6-8-14(11-13)18(20)21/h3-12H,2H2,1H3/b16-12-
InChIKeyVEPUSHXYDQCYII-VBKFSLOCSA-N
MW376.27 g/mol
LogP2.53
Rot. Bonds6

About ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate

ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate (PubChem CID 6477132) has the molecular formula C17H15NO4Se and a molecular weight of 376.27 g/mol. Its IUPAC name is ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate
PubChem CID6477132
Molecular FormulaC17H15NO4Se
Molecular Weight376.27 g/mol
Exact Mass377.02
IUPAC Nameethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)[Se]c1ccccc1
InChIInChI=1S/C17H15NO4Se/c1-2-22-17(19)16(23-15-9-4-3-5-10-15)12-13-7-6-8-14(11-13)18(20)21/h3-12H,2H2,1H3/b16-12-
InChIKeyVEPUSHXYDQCYII-VBKFSLOCSA-N
XLogP2.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate (CID 6477132) is ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate is CCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)[Se]c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate?
The InChIKey is VEPUSHXYDQCYII-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H15NO4Se/c1-2-22-17(19)16(23-15-9-4-3-5-10-15)12-13-7-6-8-14(11-13)18(20)21/h3-12H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate?
ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate has a molecular weight of 376.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-nitrophenyl)-2-phenylselanylprop-2-enoate is sourced from PubChem (CID 6477132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).